3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

C24H29N3O5S2 — CID 5231124

About 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (PubChem CID 5231124) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 5231124
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC
• InChI: InChI=1S/C24H29N3O5S2/c1-17-12-14-27(15-13-17)34(29,30)20-8-6-19(7-9-20)25-24(33)26-23(28)11-5-18-4-10-21(31-2)22(16-18)32-3/h4-11,16-17H,12-15H2,1-3H3,(H2,25,26,28,33)
• InChIKey: YEGLOHNFJLRUJY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (CID 5231124) is 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?

The InChIKey is YEGLOHNFJLRUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-17-12-14-27(15-13-17)34(29,30)20-8-6-19(7-9-20)25-24(33)26-23(28)11-5-18-4-10-21(31-2)22(16-18)32-3/h4-11,16-17H,12-15H2,1-3H3,(H2,25,26,28,33).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?

3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide has a molecular weight of 503.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).